4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile

C25H21FN6OS — CID 174165959

IUPAC4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3sc(C(=O)N4[C@H]5CC[C@@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C25H21FN6OS/c1-31-22-6-4-14(9-20(22)29-30-31)24-17(13-2-3-15(12-27)18(26)8-13)11-23(34-24)25(33)32-16-5-7-21(32)19(28)10-16/h2-4,6,8-9,11,16,19,21H,5,7,10,28H2,1H3/t16-,19-,21+/m0/s1
InChIKeyTWHJXUYSFCFQKC-NBHGPNQESA-N
MW472.55 g/mol
LogP4.08
Rot. Bonds3

About 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165959) has the molecular formula C25H21FN6OS and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165959
Molecular FormulaC25H21FN6OS
Molecular Weight472.55 g/mol
Exact Mass472.15
IUPAC Name4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3sc(C(=O)N4[C@H]5CC[C@@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C25H21FN6OS/c1-31-22-6-4-14(9-20(22)29-30-31)24-17(13-2-3-15(12-27)18(26)8-13)11-23(34-24)25(33)32-16-5-7-21(32)19(28)10-16/h2-4,6,8-9,11,16,19,21H,5,7,10,28H2,1H3/t16-,19-,21+/m0/s1
InChIKeyTWHJXUYSFCFQKC-NBHGPNQESA-N
XLogP4.08
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
7-[4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-3-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-hydroxyphenoxy]-N-hydroxyheptanamide;hydrochloride
CID 170590106
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339566
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990554
[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate
CID 175833659
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990539

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174165959) is 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is Cn1nnc2cc(-c3sc(C(=O)N4[C@H]5CC[C@@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is TWHJXUYSFCFQKC-NBHGPNQESA-N. The full InChI is InChI=1S/C25H21FN6OS/c1-31-22-6-4-14(9-20(22)29-30-31)24-17(13-2-3-15(12-27)18(26)8-13)11-23(34-24)25(33)32-16-5-7-21(32)19(28)10-16/h2-4,6,8-9,11,16,19,21H,5,7,10,28H2,1H3/t16-,19-,21+/m0/s1.
What are the key properties of 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 472.55 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,2S,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(1-methylbenzotriazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).